title: Structure and stability of B5C and C5B clusters.
abstract: Geometry optimizations and vibrational frequencies of B5C and C5B clusters were calculated with the Becke-3LYP method using the 6-311+G(d) basis set and some stable configurations of B5C and C5B clusters have been found. The most stable structure of B5C is a planar six-membered ring. However, for C5B clusters, the most stable structure is linear with a boron atom in position 3. Various configurations of B5C clusters containing three-membered boron rings have predominance in energy, whereas various configurations of C5B clusters containing three-membered carbon rings are disadvantageous in energy. In B5C clusters, isomer2 can be converted into isomer1 by surmounting an energy barrier of 43.83 kJ.mol(-1). In C5B clusters, the conversions of isomer5 into isomer2 and isomer7 into isomer2 have energy barriers of 19.66 and 20.57 kJ.mol(-1), respectively.
authors.affiliation: Chemistry and Chemical Technology Institute, Xuchang University, Xuchang, Henan 461000, China.
authors.forename: Chunhui
authors.initials: C
authors.lastname: Liu
authors.forename: Lili
authors.initials: L
authors.lastname: Liu
authors.forename: Peilin
authors.initials: P
authors.lastname: Han
authors.forename: Mingsheng
authors.initials: M
authors.lastname: Tang
authors.forename: Huafeng
authors.initials: H
authors.lastname: Fu